tert-Butyl peroxy-3,5,5-trimethylhexanoate
TL;DR: tert-Butyl peroxy-3,5,5-trimethylhexanoate (CAS 13122-18-4) is a chemical compound with molecular formula C13H26O3 and molecular weight 230.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3,5,5-trimethylhexaneperoxoate
Also Known As: trigonox 42s, tert-butyl 3,5,5-trimethylhexaneperoxoate, tert-Butyl perisononanoate, TBPMH, TRIGONOX 42
| Molecular Formula | C13H26O3 |
|---|---|
| Molecular Weight | 230.19 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 230.1882 |
| Heavy Atoms | 16 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 13122-18-4 |
|---|---|
| SMILES | CC(CC(=O)OOC(C)(C)C)CC(C)(C)C |
| InChIKey | VSJBBIJIXZVVLQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl peroxy-3,5,5-trimethylhexanoate (CAS 13122-18-4), with molecular formula C13H26O3 and molecular weight 230.19 g/mol. IUPAC: tert-butyl 3,5,5-trimethylhexaneperoxoate.
Chemical Property Profile of tert-Butyl peroxy-3,5,5-trimethylhexanoate
Property Insights of tert-Butyl peroxy-3,5,5-trimethylhexanoate
The XLogP value of 4.1 indicates that tert-Butyl peroxy-3,5,5-trimethylhexanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, tert-Butyl peroxy-3,5,5-trimethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl peroxy-3,5,5-trimethylhexanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of tert-Butyl peroxy-3,5,5-trimethylhexanoate?
The CAS number of tert-Butyl peroxy-3,5,5-trimethylhexanoate is 13122-18-4.
What is the molecular formula of tert-Butyl peroxy-3,5,5-trimethylhexanoate?
The molecular formula of tert-Butyl peroxy-3,5,5-trimethylhexanoate is C13H26O3.
What is the molecular weight of tert-Butyl peroxy-3,5,5-trimethylhexanoate?
The molecular weight of tert-Butyl peroxy-3,5,5-trimethylhexanoate is 230.19 g/mol.
Where can I buy tert-Butyl peroxy-3,5,5-trimethylhexanoate?
You can request a quote for tert-Butyl peroxy-3,5,5-trimethylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl peroxy-3,5,5-trimethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl peroxy-3,5,5-trimethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.